A comparison of finite difference and finite basis set Hartree-Fock calculations for the ground state potential energy curve of CO

Abstract

The Hartree-Fock ground state potential energy curve for the carbon monoxide molecule is calculated using both the finite difference and the finite basis set methods. The results of calculations performed at ten internuclear separations are reported and a comparision is made of the calculated potential energy curves over the range of internuclear separations, 1.970-2.330 a0, around the experimental equilibrium value. Potential energy curve constants and spectroscopic constants are determined.